N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-5-methyl-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 533109
• 分子式: C17H25N5O
• 平均质量: 315.4133
• 单一同位素质量: 315.20591045
• SMILES: c1(c(n(nc1)CCC)C)C(=O)NCc1n[nH]c2c1CCCCC2
• Canonical SMILES: CCCn1ncc(c1C)C(=O)NCc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C17H25N5O/c1-3-9-22-12(2)14(10-19-22)17(23)18-11-16-13-7-5-4-6-8-15(13)20-21-16/h10H,3-9,11H2,1-2H3,(H,18,23)(H,20,21)
• InChIKey: WVLLWSLMCQGBNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-5-methyl-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-5-methyl-1-propylpyrazole-4-carboxamide
• 别名: N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-5-methyl-1-propyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.5698185
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.325202
• LogD (pH = 7.4): 2.3253572
• Log P: 2.3253593
• 摩尔折射率: 103.2513 cm^3
• 极化性: 33.756767 Å^3
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.27
• LOG S: -3.44
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5